(3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol hydrochloride supplier

Name
ISOFAGOMINE, HYDROCHLORIDE
EINECS
CAS No. 169105-89-9
Article Data25
CAS DataBase
Density 1.279g/cm³
Solubility
Melting Point
Formula C₆H₁₃NO₃^.HCl
Boiling Point 317.2 °C at 760 mmHg
Molecular Weight 147.174
Flash Point 171.8 °C
Transport Information
Appearance yellow low-melting solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,4-Piperidinediol,5-(hydroxymethyl)-, [3R-(3a,4b,5a)]-;Afegostat;D-Isofagomine;Isofagomine;
PSA 72.72000
LogP -0.94930

(3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol hydrochloride Specification

The (3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol hydrochloride with the CAS number 169105-89-9 is also called 3,4-Piperidinediol,5-(hydroxymethyl)-, (3R,4R,5R)-. The systematic name is (3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidinium chloride. Its molecular formula is C₆H₁₃NO₃^.HCl. This chemical belongs to the following product categories: (1)Pharmacetical; (2)Inhibitors.

The properties of the (3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol hydrochloride are: (1)ACD/LogP: -1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5; (4)ACD/LogD (pH 7.4): -4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å²; (13)Enthalpy of Vaporization: 64.76 kJ/mol; (14)Vapour Pressure: 3.28×10^-5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O[C@@H]1[C@@H](CO)C[NH2+]C[C@H]1O
(2)InChI: InChI=1/C6H13NO3.ClH/c8-3-4-1-7-2-5(9)6(4)10;/h4-10H,1-3H2;1H/t4-,5-,6-;/m1./s1
(3)InChIKey: XXPFHYCYDUDOIS-RWOHWRPJBM

Product Name

ISOFAGOMINE, HYDROCHLORIDE

(3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol hydrochloride Specification

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